elements.h

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/*
 *            Copyright 2009-2020 The VOTCA Development Team
 *                       (http://www.votca.org)
 *
 *      Licensed under the Apache License, Version 2.0 (the "License")
 *
 * You may not use this file except in compliance with the License.
 * You may obtain a copy of the License at
 *
 *              http://www.apache.org/licenses/LICENSE-2.0
 *
 * Unless required by applicable law or agreed to in writing, software
 * distributed under the License is distributed on an "AS IS" BASIS,
 * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
 * See the License for the specific language governing permissions and
 * limitations under the License.
 *
 */
 
#ifndef VOTCA_TOOLS_ELEMENTS_H
#define VOTCA_TOOLS_ELEMENTS_H
 
// Standard includes
#include <map>
#include <string>
 
// Local VOTCA includes
#include "constants.h"
 
namespace votca {
namespace tools {

class Elements {
 public:
  bool isElement(std::string name);

  double getVdWChelpG(std::string name);

  double getVdWMK(std::string name);

  Index getNucCrg(std::string name);

  Index getEleNum(std::string name);

  double getMass(std::string name);

  // All polarizabilities in nm**3
  // Isotropic polarizability volume is evaluated from the tensor
  // as (a_xx * a_yy * a_zz )^(1/3) for eigenvalues of the polarizability tensor
  double getPolarizability(std::string name);

  double getCovRad(std::string name, std::string unit);

  std::string getEleName(Index elenum);

  std::string getEleShort(std::string elefull);

  bool isEleShort(std::string shortname);

  bool isEleFull(std::string fullname);
 
  bool isMassAssociatedWithElement(double mass, double tolerance);

  std::string getEleShortClosestInMass(double mass, double tolerance);

  std::string getEleFull(std::string eleshort);
 
 private:
  // cache variables
  bool filled_VdWChelpG_ = false;
  bool filled_VdWMK_ = false;
  bool filled_NucCrg_ = false;
  bool filled_CovRad_ = false;
  bool filled_Mass_ = false;
  bool filled_EleNum_ = false;
  bool filled_EleName_ = false;
  bool filled_ElPolarizability_ = false;
  bool filled_EleShort_ = false;
  bool filled_EleFull_ = false;
 
  std::map<std::string, double> VdWChelpG_;
  std::map<std::string, double> VdWMK_;
  std::map<std::string, Index> NucCrg_;
  std::map<std::string, double> CovRad_;
  std::map<std::string, double> Mass_;
  std::map<std::string, Index> EleNum_;
  std::map<Index, std::string> EleName_;
 
  std::map<std::string, double> ElPolarizability_;
 
  std::map<std::string, std::string> EleShort_;
  std::map<std::string, std::string> EleFull_;

  std::pair<std::string, double> findShortNameOfElementClosestInMass(
      double mass);
 
  void FillMass();
  void FillVdWChelpG();
  void FillNucCrg();
  void FillCovRad();
  void FillEleNum();
  void FillEleName();
  void FillEleShort();
  void FillEleFull();
  void FillVdWMK();
  void FillPolarizability();
};
}  // namespace tools
}  // namespace votca
 
#endif  // VOTCA_TOOLS_ELEMENTS_H